CHEBI:17582 - isochorismic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name isochorismic acid
ChEBI ID CHEBI:17582
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:24883, CHEBI:5997, CHEBI:14464
Supplier Information
Download Molfile XML SDF
Formula C10H10O6
Net Charge 0
Average Mass 226.18280
Monoisotopic Mass 226.048
InChI InChI=1S/C10H10O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,7-8,11H,1H2,(H,12,13)(H,14,15)/t7-,8-/m0/s1
InChIKey NTGWPRCCOQCMGE-YUMQZZPRSA-N
SMILES O[C@@H]1[C@@H](OC(=C)C(O)=O)C=CC=C1C(O)=O
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing isochorismic acid (CHEBI:17582) is a 5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid (CHEBI:36166)
isochorismic acid (CHEBI:17582) is conjugate acid of isochorismate(2−) (CHEBI:29780)
Incoming isochorismate(2−) (CHEBI:29780) is conjugate base of isochorismic acid (CHEBI:17582)
IUPAC Name
(5S,6S)-5-[(1-carboxyethenyl)oxy]-6-hydroxycyclohexa-1,3-diene-1-carboxylic acid
Synonym Source
Isochorismic acid KEGG COMPOUND
Manual Xrefs Databases
C00000734 KNApSAcK
C00007614 KNApSAcK
C00885 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
22642-82-6 CAS Registry Number KEGG COMPOUND
2943868 Beilstein Registry Number Beilstein
Last Modified
28 July 2014